1-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5,5-diphenylpiperidin-2-one

• ChemBase编号: 734393
• 分子式: C22H27NO2S
• 平均质量: 369.52028
• 单一同位素质量: 369.17625011
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](N1CC(CCC1=O)(c1ccccc1)c1ccccc1)CO
• InChI: InChI=1S/C22H27NO2S/c1-26-15-13-20(16-24)23-17-22(14-12-21(23)25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20,24H,12-17H2,1H3/t20-/m0/s1
• InChIKey: ZGUADOODYCCPBE-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5,5-diphenylpiperidin-2-one
• 别名: 1-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.093035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4771183
• LogD (pH = 7.4): 3.4771185
• Log P: 3.4771185
• 摩尔折射率: 119.1095 cm^3
• 极化性: 42.507145 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.62
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7